REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ycy_1_B DATA FIRST_RESID 5 DATA SEQUENCE SLLEKVLKEW KGHKVAVSVG XXXXFTGTLE DFDEEVILLK DVVDVIGNRG DATA SEQUENCE KQXLIGLEDI NWIXLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.581 174.600 -0.032 0.000 1.055 5 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 L N 2.630 123.825 121.223 -0.046 0.000 2.043 6 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 6 L C 2.442 179.232 176.870 -0.133 0.000 1.075 6 L CA 2.850 57.645 54.840 -0.076 0.000 0.752 6 L CB -1.260 40.758 42.059 -0.068 0.000 0.891 6 L HN 1.121 nan 8.230 nan 0.000 0.432 7 L N 0.625 121.771 121.223 -0.128 0.000 1.990 7 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 7 L C 2.792 179.536 176.870 -0.211 0.000 1.072 7 L CA 3.177 57.904 54.840 -0.188 0.000 0.755 7 L CB -1.270 40.719 42.059 -0.116 0.000 0.889 7 L HN 0.520 nan 8.230 nan 0.000 0.432 8 E N -0.297 119.864 120.200 -0.066 0.000 2.023 8 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 8 E C 2.256 178.854 176.600 -0.004 0.000 1.003 8 E CA 2.172 58.608 56.400 0.060 0.000 0.809 8 E CB -1.193 28.579 29.700 0.120 0.000 0.755 8 E HN 0.509 nan 8.360 nan 0.000 0.449 9 K N -0.370 120.009 120.400 -0.036 0.000 2.059 9 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 9 K C 2.501 179.029 176.600 -0.119 0.000 1.050 9 K CA 1.423 57.684 56.287 -0.043 0.000 0.927 9 K CB -1.201 31.273 32.500 -0.044 0.000 0.714 9 K HN 0.443 nan 8.250 nan 0.000 0.447 10 V N 0.883 120.635 119.914 -0.270 0.000 2.379 10 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 10 V C 2.285 177.964 176.094 -0.693 0.000 1.044 10 V CA 1.664 63.665 62.300 -0.498 0.000 1.036 10 V CB -0.575 30.825 31.823 -0.704 0.000 0.664 10 V HN 0.286 nan 8.190 nan 0.000 0.453 11 L N -0.139 120.671 121.223 -0.689 0.000 2.046 11 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 11 L C 2.837 179.537 176.870 -0.283 0.000 1.077 11 L CA 1.519 55.909 54.840 -0.750 0.000 0.747 11 L CB -0.738 40.436 42.059 -1.475 0.000 0.896 11 L HN 0.229 nan 8.230 nan 0.000 0.432 12 K N 0.024 120.414 120.400 -0.017 0.000 2.034 12 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 12 K C 1.872 178.586 176.600 0.189 0.000 1.051 12 K CA 1.961 58.390 56.287 0.236 0.000 0.931 12 K CB -0.791 31.824 32.500 0.192 0.000 0.715 12 K HN 0.565 nan 8.250 nan 0.000 0.446 13 E N -1.264 119.023 120.200 0.145 0.000 2.153 13 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 13 E C 1.939 178.832 176.600 0.489 0.000 0.988 13 E CA 1.296 57.855 56.400 0.265 0.000 0.811 13 E CB -0.148 29.698 29.700 0.244 0.000 0.746 13 E HN 0.532 nan 8.360 nan 0.000 0.466 14 W N 1.703 123.079 121.300 0.128 0.000 2.770 14 W HA 0.129 4.788 4.660 -0.000 0.000 0.256 14 W C 0.685 177.317 176.519 0.188 0.000 1.291 14 W CA -0.389 57.073 57.345 0.195 0.000 1.396 14 W CB -0.192 29.297 29.460 0.048 0.000 1.114 14 W HN -0.164 nan 8.180 nan 0.000 0.637 15 K N 0.616 121.215 120.400 0.332 0.000 2.453 15 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 15 K C 1.238 177.860 176.600 0.038 0.000 1.045 15 K CA 1.343 57.754 56.287 0.208 0.000 1.059 15 K CB -0.020 32.622 32.500 0.237 0.000 0.901 15 K HN 0.222 nan 8.250 nan 0.000 0.475 16 G N 3.181 111.976 108.800 -0.008 0.000 2.313 16 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 16 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 16 G C -0.314 174.470 174.900 -0.193 0.000 1.023 16 G CA -0.164 44.847 45.100 -0.148 0.000 0.626 16 G HN 0.769 nan 8.290 nan 0.000 0.503 17 H N 1.044 120.144 119.070 0.050 0.000 2.511 17 H HA 0.558 5.114 4.556 -0.000 0.000 0.346 17 H C 0.583 175.902 175.328 -0.016 0.000 1.128 17 H CA 0.055 56.100 56.048 -0.005 0.000 1.342 17 H CB 1.120 30.846 29.762 -0.060 0.000 1.470 17 H HN 0.282 nan 8.280 nan 0.000 0.546 18 K N 2.173 122.631 120.400 0.096 0.000 2.451 18 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 18 K C -0.753 175.844 176.600 -0.005 0.000 1.020 18 K CA -0.252 56.059 56.287 0.040 0.000 1.008 18 K CB 0.183 32.697 32.500 0.024 0.000 0.917 18 K HN 0.443 nan 8.250 nan 0.000 0.478 19 V N 0.449 120.374 119.914 0.020 0.000 2.925 19 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 19 V C -0.890 175.246 176.094 0.070 0.000 1.104 19 V CA -0.920 61.387 62.300 0.011 0.000 0.954 19 V CB 1.598 33.469 31.823 0.081 0.000 1.022 19 V HN 0.856 nan 8.190 nan 0.000 0.427 20 A N 3.021 125.906 122.820 0.109 0.000 2.320 20 A HA 0.972 5.292 4.320 -0.000 0.000 0.334 20 A C -0.610 177.092 177.584 0.197 0.000 1.147 20 A CA -0.726 51.412 52.037 0.169 0.000 0.820 20 A CB 1.731 20.865 19.000 0.222 0.000 1.218 20 A HN 1.590 nan 8.150 nan 0.000 0.482 21 V N 0.523 120.464 119.914 0.044 0.000 2.841 21 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 21 V C -0.035 175.773 176.094 -0.477 0.000 1.090 21 V CA -0.570 61.644 62.300 -0.144 0.000 0.930 21 V CB 2.073 33.873 31.823 -0.037 0.000 1.014 21 V HN 0.927 nan 8.190 nan 0.000 0.425 22 S N 2.408 117.560 115.700 -0.914 0.000 2.456 22 S HA 0.847 5.317 4.470 -0.000 0.000 0.316 22 S C -0.665 173.651 174.600 -0.473 0.000 1.089 22 S CA -0.225 57.431 58.200 -0.907 0.000 1.101 22 S CB 0.871 63.026 63.200 -1.743 0.000 0.995 22 S HN 1.295 nan 8.310 nan 0.000 0.468 23 V N 3.063 122.824 119.914 -0.256 0.000 2.531 23 V HA 0.895 5.015 4.120 -0.000 0.000 0.301 23 V C 0.668 176.705 176.094 -0.096 0.000 1.034 23 V CA 0.036 62.256 62.300 -0.134 0.000 0.865 23 V CB 0.863 32.651 31.823 -0.058 0.000 0.995 23 V HN 1.516 nan 8.190 nan 0.000 0.424 30 T N 0.963 115.656 114.554 0.233 0.000 2.923 30 T HA 0.883 5.233 4.350 -0.000 0.000 0.311 30 T C -0.494 174.261 174.700 0.091 0.000 1.183 30 T CA 0.066 62.246 62.100 0.133 0.000 1.020 30 T CB 1.928 70.858 68.868 0.104 0.000 1.165 30 T HN 1.249 nan 8.240 nan 0.000 0.482 31 G N 1.170 110.010 108.800 0.068 0.000 2.494 31 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 31 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 31 G C -1.198 173.731 174.900 0.048 0.000 1.263 31 G CA -0.521 44.606 45.100 0.046 0.000 0.840 31 G HN 0.736 nan 8.290 nan 0.000 0.479 32 T N 1.142 115.721 114.554 0.041 0.000 2.771 32 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 32 T C 0.043 174.783 174.700 0.066 0.000 0.954 32 T CA -0.165 61.964 62.100 0.048 0.000 1.045 32 T CB 1.296 70.181 68.868 0.028 0.000 0.917 32 T HN 0.574 nan 8.240 nan 0.000 0.484 33 L N 4.224 125.506 121.223 0.098 0.000 2.623 33 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 33 L C 1.372 178.316 176.870 0.122 0.000 1.150 33 L CA 0.493 55.413 54.840 0.132 0.000 0.965 33 L CB -0.347 41.827 42.059 0.192 0.000 1.303 33 L HN 0.750 nan 8.230 nan 0.000 0.467 34 E N 2.207 122.467 120.200 0.101 0.000 2.033 34 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 34 E C -0.062 176.608 176.600 0.118 0.000 0.979 34 E CA 0.961 57.410 56.400 0.081 0.000 0.802 34 E CB 0.446 30.176 29.700 0.049 0.000 0.763 34 E HN 0.834 nan 8.360 nan 0.000 0.449 35 D N -2.501 117.993 120.400 0.156 0.000 2.692 35 D HA 0.300 4.940 4.640 -0.000 0.000 0.290 35 D C -1.619 174.850 176.300 0.280 0.000 1.281 35 D CA -0.473 53.631 54.000 0.173 0.000 0.804 35 D CB 1.128 41.950 40.800 0.037 0.000 1.331 35 D HN 0.053 nan 8.370 nan 0.000 0.432 36 F N -0.607 119.352 119.950 0.015 0.000 2.807 36 F HA 0.663 5.190 4.527 -0.000 0.000 0.316 36 F C -1.820 173.981 175.800 0.002 0.000 1.162 36 F CA -0.832 57.174 58.000 0.010 0.000 0.910 36 F CB 1.202 40.212 39.000 0.015 0.000 1.314 36 F HN 0.288 nan 8.300 nan 0.000 0.454 37 D N -0.137 120.329 120.400 0.110 0.000 2.946 37 D HA 0.348 4.988 4.640 -0.000 0.000 0.337 37 D C 0.673 177.071 176.300 0.163 0.000 1.332 37 D CA 0.222 54.226 54.000 0.007 0.000 0.935 37 D CB 0.585 41.336 40.800 -0.081 0.000 1.440 37 D HN 0.866 nan 8.370 nan 0.000 0.540 38 E N -0.360 119.892 120.200 0.086 0.000 2.048 38 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 38 E C 2.068 178.706 176.600 0.063 0.000 1.021 38 E CA 3.527 59.972 56.400 0.076 0.000 0.825 38 E CB -1.789 27.935 29.700 0.040 0.000 0.756 38 E HN 0.741 nan 8.360 nan 0.000 0.454 39 E N -0.204 120.023 120.200 0.044 0.000 2.107 39 E HA 0.314 4.664 4.350 -0.000 0.000 0.191 39 E C 1.402 178.027 176.600 0.041 0.000 0.982 39 E CA 1.454 57.874 56.400 0.033 0.000 0.809 39 E CB -0.541 29.171 29.700 0.019 0.000 0.756 39 E HN 1.201 nan 8.360 nan 0.000 0.459 40 V N -2.805 117.144 119.914 0.058 0.000 3.181 40 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 40 V C -0.183 175.975 176.094 0.107 0.000 1.214 40 V CA -0.810 61.526 62.300 0.061 0.000 1.053 40 V CB 1.799 33.645 31.823 0.039 0.000 1.069 40 V HN 0.754 nan 8.190 nan 0.000 0.441 41 I N 0.106 120.734 120.570 0.097 0.000 2.892 41 I HA 0.886 5.056 4.170 -0.000 0.000 0.306 41 I C -1.592 174.577 176.117 0.087 0.000 1.078 41 I CA -1.167 60.214 61.300 0.135 0.000 1.032 41 I CB 2.196 40.270 38.000 0.124 0.000 1.229 41 I HN 0.696 nan 8.210 nan 0.000 0.435 42 L N 4.964 126.248 121.223 0.101 0.000 2.349 42 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 42 L C -1.516 175.390 176.870 0.060 0.000 0.996 42 L CA -0.413 54.462 54.840 0.059 0.000 0.825 42 L CB 1.479 43.568 42.059 0.049 0.000 1.243 42 L HN 0.625 nan 8.230 nan 0.000 0.412 43 L N 4.707 125.948 121.223 0.029 0.000 2.334 43 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 43 L C -0.158 176.716 176.870 0.007 0.000 1.036 43 L CA -0.099 54.755 54.840 0.025 0.000 0.807 43 L CB 1.545 43.609 42.059 0.008 0.000 1.231 43 L HN 0.675 nan 8.230 nan 0.000 0.438 44 K N 1.274 121.681 120.400 0.013 0.000 2.328 44 K HA 0.336 4.656 4.320 -0.000 0.000 0.246 44 K C -1.038 175.563 176.600 0.002 0.000 0.955 44 K CA -0.497 55.792 56.287 0.004 0.000 0.817 44 K CB 1.292 33.798 32.500 0.010 0.000 1.208 44 K HN 0.602 nan 8.250 nan 0.000 0.432 45 D N 1.226 121.623 120.400 -0.005 0.000 2.735 45 D HA -0.135 4.505 4.640 -0.000 0.000 0.235 45 D C -0.580 175.720 176.300 0.001 0.000 1.175 45 D CA 0.615 54.614 54.000 -0.001 0.000 0.683 45 D CB -1.173 39.631 40.800 0.007 0.000 1.008 45 D HN 0.239 nan 8.370 nan 0.000 0.416 46 V N 0.506 120.408 119.914 -0.021 0.000 2.415 46 V HA 0.399 4.519 4.120 -0.000 0.000 0.267 46 V C 1.199 177.297 176.094 0.007 0.000 1.042 46 V CA -0.001 62.283 62.300 -0.027 0.000 1.000 46 V CB 0.973 32.723 31.823 -0.122 0.000 1.015 46 V HN 0.345 nan 8.190 nan 0.000 0.478 47 V N 3.460 123.410 119.914 0.061 0.000 2.994 47 V HA 0.923 5.043 4.120 -0.000 0.000 0.318 47 V C 0.029 176.236 176.094 0.187 0.000 1.085 47 V CA -0.063 62.295 62.300 0.096 0.000 0.998 47 V CB 1.796 33.659 31.823 0.067 0.000 1.063 47 V HN 0.801 nan 8.190 nan 0.000 0.447 48 D N 0.237 120.748 120.400 0.184 0.000 2.616 48 D HA 0.567 5.207 4.640 -0.000 0.000 0.260 48 D C 0.840 177.186 176.300 0.076 0.000 1.158 48 D CA 0.475 54.571 54.000 0.161 0.000 1.085 48 D CB 1.527 42.426 40.800 0.165 0.000 1.222 48 D HN 0.657 nan 8.370 nan 0.000 0.626 49 V N -0.592 119.342 119.914 0.034 0.000 2.407 49 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 49 V C 2.522 178.630 176.094 0.024 0.000 1.055 49 V CA 1.567 63.880 62.300 0.021 0.000 1.049 49 V CB -0.642 31.182 31.823 0.002 0.000 0.662 49 V HN 0.666 nan 8.190 nan 0.000 0.455 50 I N -0.698 119.888 120.570 0.027 0.000 2.406 50 I HA 0.244 4.414 4.170 -0.000 0.000 0.249 50 I C 1.287 177.423 176.117 0.032 0.000 1.122 50 I CA 1.505 62.820 61.300 0.025 0.000 1.431 50 I CB -0.331 37.684 38.000 0.024 0.000 1.087 50 I HN 0.432 nan 8.210 nan 0.000 0.424 51 G N -1.019 107.809 108.800 0.046 0.000 2.435 51 G HA2 0.146 4.106 3.960 -0.000 0.000 0.228 51 G HA3 0.146 4.106 3.960 -0.000 0.000 0.228 51 G C -1.307 173.626 174.900 0.055 0.000 1.198 51 G CA -0.748 44.378 45.100 0.043 0.000 0.948 51 G HN -0.016 nan 8.290 nan 0.000 0.487 52 N N 0.394 119.119 118.700 0.042 0.000 2.530 52 N HA 0.379 5.119 4.740 -0.000 0.000 0.277 52 N C 0.314 175.849 175.510 0.041 0.000 1.168 52 N CA -0.273 52.799 53.050 0.036 0.000 0.979 52 N CB 1.769 40.267 38.487 0.019 0.000 1.141 52 N HN 0.260 nan 8.380 nan 0.000 0.459 53 R N 0.272 120.787 120.500 0.025 0.000 2.310 53 R HA 0.319 4.659 4.340 -0.000 0.000 0.199 53 R C 0.635 176.906 176.300 -0.049 0.000 0.891 53 R CA -0.103 55.999 56.100 0.003 0.000 1.060 53 R CB 0.354 30.656 30.300 0.003 0.000 1.188 53 R HN 0.792 nan 8.270 nan 0.000 0.607 54 G N -0.805 107.960 108.800 -0.059 0.000 2.384 54 G HA2 0.304 4.264 3.960 -0.000 0.000 0.300 54 G HA3 0.304 4.264 3.960 -0.000 0.000 0.300 54 G C 0.364 175.231 174.900 -0.055 0.000 1.582 54 G CA -0.050 45.014 45.100 -0.059 0.000 0.875 54 G HN 0.036 nan 8.290 nan 0.000 0.628 55 K N -0.454 119.923 120.400 -0.039 0.000 2.059 55 K HA 0.056 4.376 4.320 -0.000 0.000 0.212 55 K C 1.239 177.819 176.600 -0.033 0.000 1.050 55 K CA 2.457 58.727 56.287 -0.029 0.000 0.927 55 K CB -0.502 31.985 32.500 -0.021 0.000 0.714 55 K HN 0.837 nan 8.250 nan 0.000 0.447 59 I N 0.743 121.315 120.570 0.003 0.000 2.649 59 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 59 I C 0.243 176.368 176.117 0.014 0.000 1.222 59 I CA -0.543 60.760 61.300 0.004 0.000 1.046 59 I CB 2.126 40.129 38.000 0.004 0.000 1.272 59 I HN 0.599 nan 8.210 nan 0.000 0.425 60 G N 4.501 113.306 108.800 0.009 0.000 2.467 60 G HA2 0.441 4.401 3.960 -0.000 0.000 0.257 60 G HA3 0.441 4.401 3.960 -0.000 0.000 0.257 60 G C 0.662 175.569 174.900 0.012 0.000 1.227 60 G CA -0.425 44.683 45.100 0.013 0.000 0.835 60 G HN 0.683 nan 8.290 nan 0.000 0.556 61 L N 1.615 122.849 121.223 0.018 0.000 2.179 61 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 61 L C 3.317 180.192 176.870 0.007 0.000 1.096 61 L CA 1.447 56.296 54.840 0.015 0.000 0.779 61 L CB -0.512 41.561 42.059 0.024 0.000 0.922 61 L HN 0.778 nan 8.230 nan 0.000 0.443 62 E N 0.552 120.757 120.200 0.008 0.000 2.219 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 62 E C 1.474 178.074 176.600 0.000 0.000 0.998 62 E CA 1.747 58.150 56.400 0.005 0.000 0.818 62 E CB -1.224 28.479 29.700 0.006 0.000 0.741 62 E HN 0.729 nan 8.360 nan 0.000 0.477 63 D N -0.522 119.875 120.400 -0.005 0.000 2.402 63 D HA 0.504 5.144 4.640 -0.000 0.000 0.216 63 D C 0.516 176.796 176.300 -0.033 0.000 1.128 63 D CA -0.280 53.711 54.000 -0.015 0.000 0.833 63 D CB -0.168 40.625 40.800 -0.012 0.000 0.971 63 D HN 0.507 nan 8.370 nan 0.000 0.503 64 I N 1.087 121.638 120.570 -0.030 0.000 2.315 64 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 64 I C 0.689 176.774 176.117 -0.054 0.000 1.006 64 I CA -0.396 60.869 61.300 -0.058 0.000 1.265 64 I CB 1.584 39.564 38.000 -0.032 0.000 1.387 64 I HN 0.107 nan 8.210 nan 0.000 0.475 65 N N 6.959 125.581 118.700 -0.130 0.000 2.081 65 N HA 0.013 4.753 4.740 -0.000 0.000 0.191 65 N C -0.558 174.999 175.510 0.078 0.000 1.053 65 N CA 1.196 54.204 53.050 -0.070 0.000 0.846 65 N CB 0.112 38.479 38.487 -0.201 0.000 1.032 65 N HN 0.597 nan 8.380 nan 0.000 0.431 66 W N 0.019 121.344 121.300 0.042 0.000 3.217 66 W HA 0.592 5.252 4.660 0.000 0.000 0.323 66 W C -1.811 174.757 176.519 0.083 0.000 1.216 66 W CA -0.812 56.566 57.345 0.055 0.000 1.194 66 W CB 0.369 29.860 29.460 0.052 0.000 1.397 66 W HN -0.219 nan 8.180 nan 0.000 0.537 70 L N 0.000 121.050 121.223 -0.289 0.000 2.949 70 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 70 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 70 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502